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Co7NiPt3

Alexandria ALEX

Alex-ID: agm005991286 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Co7NiPt3
Alex-ID
agm005991286
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
295.67
ų
Cell a
2.5997
Å
Cell b
9.8685
Å
Cell c
11.6262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co7NiPt3
Co
14.00 · 63.6%
Ni
2.00 · 9.1%
Pt
6.00 · 27.3%

Energy & Stability

Energy above hull
0.2441
eV/atom
Formation energy
0.1652
eV/atom
Corrected total energy
-144.1946
eV
Raw total energy
-144.1946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
23.6289
Total magnetisation
28.9076
μB

Additional Information

Prototype ID

AB3C7_175_spg63

Decomposition

CoNiPt Co3Pt

Computed at

2023-08-12 00:32:42.834176

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005991286).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005991286
data_agm005991286
_cell_length_a     2.59970
_cell_length_b     9.86848
_cell_length_c     11.62623
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  97.56884
_cell_volume       295.67301
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.39611 0.79222 0.75000 1.00000
  Co2 Co 0.60389 0.20778 0.25000 1.00000
  Co3 Co 0.53225 0.06450 0.41698 1.00000
  Co4 Co 0.46775 0.93550 0.58302 1.00000
  Co5 Co 0.46775 0.93550 0.91698 1.00000
  Co6 Co 0.53225 0.06450 0.08302 1.00000
  Co7 Co 0.41263 0.82526 0.39505 1.00000
  Co8 Co 0.58737 0.17474 0.60495 1.00000
  Co9 Co 0.27781 0.55562 0.41895 1.00000
  Co10 Co 0.72219 0.44438 0.58105 1.00000
  Co11 Co 0.72219 0.44438 0.91895 1.00000
  Co12 Co 0.27781 0.55562 0.08105 1.00000
  Co13 Co 0.41263 0.82526 0.10495 1.00000
  Co14 Co 0.58737 0.17474 0.89505 1.00000
  Ni1 Ni 0.98561 0.97123 0.25000 1.00000
  Ni2 Ni 0.01439 0.02877 0.75000 1.00000
  Pt1 Pt 0.14779 0.29557 0.43207 1.00000
  Pt2 Pt 0.85221 0.70443 0.56793 1.00000
  Pt3 Pt 0.16627 0.33254 0.75000 1.00000
  Pt4 Pt 0.83373 0.66746 0.25000 1.00000
  Pt5 Pt 0.14779 0.29557 0.06793 1.00000
  Pt6 Pt 0.85221 0.70443 0.93207 1.00000
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